348 |
|
real (kind=dp), intent(inout) :: rij, r2 |
349 |
|
real (kind=dp), dimension(3), intent(in) :: d |
350 |
|
real (kind=dp), dimension(3), intent(inout) :: fpair |
351 |
< |
real (kind=dp) :: pot, vpair, sw |
351 |
> |
real (kind=dp) :: pot, vpair, sw, dswdr |
352 |
|
real (kind=dp), dimension(9,nLocal) :: A |
353 |
|
real (kind=dp), dimension(3,nLocal) :: f |
354 |
|
real (kind=dp), dimension(3,nLocal) :: t |
359 |
|
integer :: l, m, lm, id1, id2, localError, function_type |
360 |
|
real (kind=dp) :: sigma_i, s_i, eps_i, sigma_j, s_j, eps_j |
361 |
|
real (kind=dp) :: coeff |
362 |
+ |
real (kind=dp) :: pot_temp |
363 |
|
|
364 |
|
real (kind=dp) :: dsigmaidx, dsigmaidy, dsigmaidz |
365 |
|
real (kind=dp) :: dsigmaidux, dsigmaiduy, dsigmaiduz |
447 |
|
call handleError("calc_shape", "NO SHAPEMAP!!!!") |
448 |
|
return |
449 |
|
endif |
449 |
– |
|
450 |
– |
write(*,*) rij, r2, d(1), d(2), d(3) |
451 |
– |
write(*,*) 'before, atom1, 2 = ', atom1, atom2 |
452 |
– |
write(*,*) 'f1 = ', f(1,atom1), f(2,atom1), f(3,atom1) |
453 |
– |
write(*,*) 'f2 = ', f(1,atom2), f(2,atom2), f(3,atom2) |
454 |
– |
write(*,*) 't1 = ', t(1,atom1), t(2,atom1), t(3,atom1) |
455 |
– |
write(*,*) 't2 = ', t(1,atom2), t(2,atom2), t(3,atom2) |
450 |
|
|
451 |
|
!! We assume that the rotation matrices have already been calculated |
452 |
|
!! and placed in the A array. |
529 |
|
dctidx = - zi * xi / r3 |
530 |
|
dctidy = - zi * yi / r3 |
531 |
|
dctidz = 1.0d0 / rij - zi2 / r3 |
532 |
< |
dctidux = yi / rij + (zi * yi) / r3 |
533 |
< |
dctiduy = -xi / rij - (zi * xi) / r3 |
534 |
< |
dctiduz = 0.0d0 |
532 |
> |
dctidux = - (zi * xi2) / r3 |
533 |
> |
dctiduy = - (zi * yi2) / r3 |
534 |
> |
dctiduz = zi / rij - (zi2 * zi) / r3 |
535 |
|
|
536 |
|
! this is an attempt to try to truncate the singularity when |
537 |
|
! sin(theta) is near 0.0: |
541 |
|
proji = sqrt(rij * 1.0d-12) |
542 |
|
dcpidx = 1.0d0 / proji |
543 |
|
dcpidy = 0.0d0 |
544 |
< |
dcpidux = 0.0d0 |
545 |
< |
dcpiduy = zi / proji |
544 |
> |
dcpidux = xi / proji |
545 |
> |
dcpiduy = 0.0d0 |
546 |
|
dspidx = 0.0d0 |
547 |
|
dspidy = 1.0d0 / proji |
548 |
< |
dspidux = -zi / proji |
549 |
< |
dspiduy = 0.0d0 |
548 |
> |
dspidux = 0.0d0 |
549 |
> |
dspiduy = yi / proji |
550 |
|
else |
551 |
|
proji = sqrt(xi2 + yi2) |
552 |
|
proji3 = proji*proji*proji |
553 |
|
dcpidx = 1.0d0 / proji - xi2 / proji3 |
554 |
|
dcpidy = - xi * yi / proji3 |
555 |
< |
dcpidux = xi * yi * zi / proji3 |
556 |
< |
dcpiduy = zi / proji - xi2 * zi / proji3 |
555 |
> |
dcpidux = xi / proji - (xi2 * xi) / proji3 |
556 |
> |
dcpiduy = - (xi * yi2) / proji3 |
557 |
|
dspidx = - xi * yi / proji3 |
558 |
|
dspidy = 1.0d0 / proji - yi2 / proji3 |
559 |
< |
dspidux = -zi / proji + yi2 * zi / proji3 |
560 |
< |
dspiduy = - xi * yi * zi / proji3 |
559 |
> |
dspidux = - (yi * xi2) / proji3 |
560 |
> |
dspiduy = yi / proji - (yi2 * yi) / proji3 |
561 |
|
endif |
562 |
|
|
563 |
|
cpi = xi / proji |
564 |
|
dcpidz = 0.0d0 |
565 |
< |
dcpiduz = -yi / proji |
565 |
> |
dcpiduz = 0.0d0 |
566 |
|
|
567 |
|
spi = yi / proji |
568 |
|
dspidz = 0.0d0 |
569 |
< |
dspiduz = xi / proji |
576 |
< |
write(*,*) 'before lmloop', cpi, dcpidx, dcpidux |
569 |
> |
dspiduz = 0.0d0 |
570 |
|
|
571 |
|
call Associated_Legendre(cti, ShapeMap%Shapes(st1)%bigM, & |
572 |
|
ShapeMap%Shapes(st1)%bigL, LMAX, & |
647 |
|
coeff = ShapeMap%Shapes(st1)%RangeFuncCoefficient(lm) |
648 |
|
function_type = ShapeMap%Shapes(st1)%RangeFunctionType(lm) |
649 |
|
|
657 |
– |
write(*,*) 'in lm loop a', coeff, dtm_i(m), dcpidx |
658 |
– |
|
659 |
– |
|
650 |
|
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
651 |
|
Phunc = coeff * tm_i(m) |
652 |
|
dPhuncdX = coeff * dtm_i(m) * dcpidx |
666 |
|
endif |
667 |
|
|
668 |
|
s_i = s_i + plm_i(m,l)*Phunc |
669 |
< |
|
680 |
< |
|
681 |
< |
write(*,*) 'in lm loop ', dsidx, plm_i(m,l), dPhuncdX, Phunc, dlm_i(m,l), dctidx |
669 |
> |
|
670 |
|
dsidx = dsidx + plm_i(m,l)*dPhuncdX + & |
671 |
|
Phunc * dlm_i(m,l) * dctidx |
672 |
|
dsidy = dsidy + plm_i(m,l)*dPhuncdY + & |
782 |
|
dctjdx = - zj * xj / r3 |
783 |
|
dctjdy = - zj * yj / r3 |
784 |
|
dctjdz = 1.0d0 / rij - zj2 / r3 |
785 |
< |
dctjdux = yj / rij + (zj * yj) / r3 |
786 |
< |
dctjduy = -xj / rij - (zj * xj) / r3 |
787 |
< |
dctjduz = 0.0d0 |
785 |
> |
dctjdux = - (zi * xj2) / r3 |
786 |
> |
dctjduy = - (zj * yj2) / r3 |
787 |
> |
dctjduz = zj / rij - (zj2 * zj) / r3 |
788 |
|
|
789 |
|
! this is an attempt to try to truncate the singularity when |
790 |
|
! sin(theta) is near 0.0: |
794 |
|
projj = sqrt(rij * 1.0d-12) |
795 |
|
dcpjdx = 1.0d0 / projj |
796 |
|
dcpjdy = 0.0d0 |
797 |
< |
dcpjdux = 0.0d0 |
798 |
< |
dcpjduy = zj / projj |
797 |
> |
dcpjdux = xj / projj |
798 |
> |
dcpjduy = 0.0d0 |
799 |
|
dspjdx = 0.0d0 |
800 |
|
dspjdy = 1.0d0 / projj |
801 |
< |
dspjdux = -zj / projj |
802 |
< |
dspjduy = 0.0d0 |
801 |
> |
dspjdux = 0.0d0 |
802 |
> |
dspjduy = yj / projj |
803 |
|
else |
804 |
|
projj = sqrt(xj2 + yj2) |
805 |
|
projj3 = projj*projj*projj |
806 |
|
dcpjdx = 1.0d0 / projj - xj2 / projj3 |
807 |
|
dcpjdy = - xj * yj / projj3 |
808 |
< |
dcpjdux = xj * yj * zj / projj3 |
809 |
< |
dcpjduy = zj / projj - xj2 * zj / projj3 |
808 |
> |
dcpjdux = xj / projj - (xj2 * xj) / projj3 |
809 |
> |
dcpjduy = - (xj * yj2) / projj3 |
810 |
|
dspjdx = - xj * yj / projj3 |
811 |
|
dspjdy = 1.0d0 / projj - yj2 / projj3 |
812 |
< |
dspjdux = -zj / projj + yj2 * zj / projj3 |
813 |
< |
dspjduy = - xj * yj * zj / projj3 |
812 |
> |
dspjdux = - (yj * xj2) / projj3 |
813 |
> |
dspjduy = yj / projj - (yj2 * yj) / projj3 |
814 |
|
endif |
815 |
|
|
816 |
|
cpj = xj / projj |
817 |
|
dcpjdz = 0.0d0 |
818 |
< |
dcpjduz = -yj / projj |
818 |
> |
dcpjduz = 0.0d0 |
819 |
|
|
820 |
|
spj = yj / projj |
821 |
|
dspjdz = 0.0d0 |
822 |
< |
dspjduz = xj / projj |
822 |
> |
dspjduz = 0.0d0 |
823 |
|
|
824 |
+ |
|
825 |
+ |
write(*,*) 'dcpdu = ' ,dcpidux, dcpiduy, dcpiduz |
826 |
+ |
write(*,*) 'dcpdu = ' ,dcpjdux, dcpjduy, dcpjduz |
827 |
|
call Associated_Legendre(ctj, ShapeMap%Shapes(st2)%bigM, & |
828 |
|
ShapeMap%Shapes(st2)%bigL, LMAX, & |
829 |
|
plm_j, dlm_j) |
963 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
964 |
|
endif |
965 |
|
|
966 |
+ |
write(*,*) 'l,m = ', l, m, coeff, dPhuncdUx, dPhuncdUy, dPhuncdUz |
967 |
+ |
|
968 |
|
eps_j = eps_j + plm_j(m,l)*Phunc |
969 |
|
|
970 |
|
depsjdx = depsjdx + plm_j(m,l)*dPhuncdX + & |
1021 |
|
|
1022 |
|
eps = sqrt(eps_i * eps_j) |
1023 |
|
|
1031 |
– |
write(*,*) 'sigma, s, eps = ', sigma, s, eps |
1032 |
– |
|
1024 |
|
depsdxi = eps_j * depsidx / (2.0d0 * eps) |
1025 |
|
depsdyi = eps_j * depsidy / (2.0d0 * eps) |
1026 |
|
depsdzi = eps_j * depsidz / (2.0d0 * eps) |
1035 |
|
depsduyj = eps_i * depsjduy / (2.0d0 * eps) |
1036 |
|
depsduzj = eps_i * depsjduz / (2.0d0 * eps) |
1037 |
|
|
1038 |
< |
rtdenom = rij-sigma+s |
1038 |
> |
!!$ write(*,*) 'depsidu = ', depsidux, depsiduy, depsiduz |
1039 |
> |
!!$ write(*,*) 'depsjdu = ', depsjdux, depsjduy, depsjduz |
1040 |
> |
!!$ |
1041 |
> |
!!$ write(*,*) 'depsdui = ', depsduxi, depsduyi, depsduzi |
1042 |
> |
!!$ write(*,*) 'depsduj = ', depsduxj, depsduyj, depsduzj |
1043 |
> |
!!$ |
1044 |
> |
!!$ write(*,*) 's, sig, eps = ', s, sigma, eps |
1045 |
|
|
1046 |
< |
write(*,*) 'rtdenom = ', rtdenom, ' sw = ', sw |
1046 |
> |
rtdenom = rij-sigma+s |
1047 |
|
rt = s / rtdenom |
1048 |
|
|
1052 |
– |
write(*,*) 'john' , dsdxi, rt, drdxi, dsigmadxi, rtdenom |
1053 |
– |
write(*,*) 'bigboot', dsduzj, rt, drduzj, dsigmaduzj, rtdenom |
1054 |
– |
|
1055 |
– |
|
1049 |
|
drtdxi = (dsdxi + rt * (drdxi - dsigmadxi + dsdxi)) / rtdenom |
1050 |
|
drtdyi = (dsdyi + rt * (drdyi - dsigmadyi + dsdyi)) / rtdenom |
1051 |
|
drtdzi = (dsdzi + rt * (drdzi - dsigmadzi + dsdzi)) / rtdenom |
1067 |
|
rt12 = rt6*rt6 |
1068 |
|
rt126 = rt12 - rt6 |
1069 |
|
|
1070 |
+ |
pot_temp = 4.0d0 * eps * rt126 |
1071 |
+ |
|
1072 |
+ |
vpair = vpair + pot_temp |
1073 |
|
if (do_pot) then |
1074 |
|
#ifdef IS_MPI |
1075 |
< |
pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*rt126*sw |
1076 |
< |
pot_col(atom2) = pot_col(atom2) + 2.0d0*eps*rt126*sw |
1075 |
> |
pot_row(atom1) = pot_row(atom1) + 0.5d0*pot_temp*sw |
1076 |
> |
pot_col(atom2) = pot_col(atom2) + 0.5d0*pot_temp*sw |
1077 |
|
#else |
1078 |
< |
pot = pot + 4.0d0*eps*rt126*sw |
1078 |
> |
pot = pot + pot_temp*sw |
1079 |
|
#endif |
1080 |
|
endif |
1085 |
– |
|
1086 |
– |
write(*,*) 'drtdxi = ', drtdxi, drtdyi |
1087 |
– |
write(*,*) 'depsdxi = ', depsdxi, depsdyi |
1081 |
|
|
1082 |
+ |
!!$ write(*,*) 'drtdu, depsdu = ', drtduxi, depsduxi |
1083 |
+ |
|
1084 |
|
dvdxi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdxi + 4.0d0*depsdxi*rt126 |
1085 |
|
dvdyi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdyi + 4.0d0*depsdyi*rt126 |
1086 |
|
dvdzi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdzi + 4.0d0*depsdzi*rt126 |
1088 |
|
dvduyi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduyi + 4.0d0*depsduyi*rt126 |
1089 |
|
dvduzi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduzi + 4.0d0*depsduzi*rt126 |
1090 |
|
|
1096 |
– |
write(*,*) 'drtduzj = ', drtduzj, depsduzj |
1097 |
– |
|
1091 |
|
dvdxj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdxj + 4.0d0*depsdxj*rt126 |
1092 |
|
dvdyj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdyj + 4.0d0*depsdyj*rt126 |
1093 |
|
dvdzj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdzj + 4.0d0*depsdzj*rt126 |
1098 |
|
! do the torques first since they are easy: |
1099 |
|
! remember that these are still in the body fixed axes |
1100 |
|
|
1108 |
– |
write(*,*) 'dvdx = ', dvdxi, dvdyi, dvdzi |
1109 |
– |
write(*,*) 'dvdx = ', dvdxj, dvdyj, dvdzj |
1110 |
– |
write(*,*) 'dvdu = ', dvduxi, dvduyi, dvduzi |
1111 |
– |
write(*,*) 'dvdu = ', dvduxj, dvduyj, dvduzj |
1101 |
|
|
1102 |
< |
txi = dvduxi * sw |
1103 |
< |
tyi = dvduyi * sw |
1104 |
< |
tzi = dvduzi * sw |
1102 |
> |
!!$ write(*,*) 'sw = ', sw |
1103 |
> |
!!$ write(*,*) 'dvdu1 = ', dvduxi, dvduyi, dvduzi |
1104 |
> |
!!$ write(*,*) 'dvdu2 = ', dvduxj, dvduyj, dvduzj |
1105 |
> |
!!$ |
1106 |
> |
txi = (dvduzi - dvduyi) * sw |
1107 |
> |
tyi = (dvduxi - dvduzi) * sw |
1108 |
> |
tzi = (dvduyi - dvduxi) * sw |
1109 |
|
|
1110 |
< |
txj = dvduxj * sw |
1111 |
< |
tyj = dvduyj * sw |
1112 |
< |
tzj = dvduzj * sw |
1110 |
> |
txj = (dvduzj - dvduyj) * sw |
1111 |
> |
tyj = (dvduxj - dvduzj) * sw |
1112 |
> |
tzj = (dvduyj - dvduxj) * sw |
1113 |
|
|
1114 |
+ |
!!$ txi = -dvduxi * sw |
1115 |
+ |
!!$ tyi = -dvduyi * sw |
1116 |
+ |
!!$ tzi = -dvduzi * sw |
1117 |
+ |
!!$ |
1118 |
+ |
!!$ txj = dvduxj * sw |
1119 |
+ |
!!$ tyj = dvduyj * sw |
1120 |
+ |
!!$ tzj = dvduzj * sw |
1121 |
+ |
|
1122 |
+ |
write(*,*) 't1 = ', txi, tyi, tzi |
1123 |
+ |
write(*,*) 't2 = ', txj, tyj, tzj |
1124 |
+ |
|
1125 |
|
! go back to lab frame using transpose of rotation matrix: |
1126 |
|
|
1127 |
|
#ifdef IS_MPI |
1185 |
|
fyji = -fyjj |
1186 |
|
fzji = -fzjj |
1187 |
|
|
1188 |
< |
fxradial = fxii + fxji |
1189 |
< |
fyradial = fyii + fyji |
1190 |
< |
fzradial = fzii + fzji |
1188 |
> |
fxradial = 0.5_dp * (fxii + fxji) |
1189 |
> |
fyradial = 0.5_dp * (fyii + fyji) |
1190 |
> |
fzradial = 0.5_dp * (fzii + fzji) |
1191 |
|
|
1192 |
|
#ifdef IS_MPI |
1193 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
1222 |
|
fpair(3) = fpair(3) + fzradial |
1223 |
|
|
1224 |
|
endif |
1221 |
– |
|
1222 |
– |
write(*,*) 'f1 = ', f(1,atom1), f(2,atom1), f(3,atom1) |
1223 |
– |
write(*,*) 'f2 = ', f(1,atom2), f(2,atom2), f(3,atom2) |
1224 |
– |
write(*,*) 't1 = ', t(1,atom1), t(2,atom1), t(3,atom1) |
1225 |
– |
write(*,*) 't2 = ', t(1,atom2), t(2,atom2), t(3,atom2) |
1225 |
|
|
1227 |
– |
|
1226 |
|
end subroutine do_shape_pair |
1227 |
|
|
1228 |
|
SUBROUTINE Associated_Legendre(x, l, m, lmax, plm, dlm) |